Theoretical and experimental study of the structural stability of TbPO 4 at high pressures

We have performed a theoretical and experimental study of the structural stability of terbium phosphate at high pressures. Theoretical ab initio total-energy and lattice-dynamics calculations together with x-ray diffraction experiments have allowed us to completely characterize a phase transition at {approx}9.8 GPa from the zircon to the monazite structure. Furthermore, total-energy calculations have been performed to check the relative stability of 17 candidate structures at different pressures and allow us to propose the zircon {yields} monazite {yields} scheelite {yields} SrUO{sub 4}-type sequence of stable structures with increasing pressure. In this sequence, sixfold P coordination is attained for the SrUO{sub 4}-type structure above 64 GPa. The whole sequence of transitions is discussed in association with the high-pressure structural behavior of oxides isomorphic to TbPO{sub 4}.

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